N-(4-acetylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

• ChemBase ID: 27462
• Molecular Formular: C12H8F7NO2
• Molecular Mass: 331.1862424
• Monoisotopic Mass: 331.04432604
• SMILES: C(C(C(=O)Nc1ccc(C(=O)C)cc1)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H8F7NO2/c1-6(21)7-2-4-8(5-3-7)20-9(22)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3,(H,20,22)
• InChIKey: OVWTXJDOKFSSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
• Synonyms: N-(4-Acetylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide

Database IDs

• MDL Number: MFCD00785300
• PubChem SID: 160990769
• PubChem CID: 1752618

CALCULATED PROPERTIES

• Acid pKa: 11.122058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3022168
• LogD (pH = 7.4): 3.3021395
• Log P: 3.3022177
• Molar Refractivity: 61.67 cm^3
• Polarizability: 21.822365 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false